KEGG   DRUG: Pralatrexate
Entry
D05589                      Drug                                   

Name
Pralatrexate (JAN/USAN/INN);
10-Propargyl-10-deazaaminopterin;
Folotyn (TN)
Product
Formula
C23H23N7O5
Exact mass
477.1761
Mol weight
477.4726
Structure
Simcomp
Class
Antineoplastic
 DG02018  Antimetabolite, antineoplastic
  DG01978  Folic acid analog
   DG01930  Dihydrofolate reductase inhibitor
Remark
Therapeutic category: 4229
ATC code: L01BA05
Product: D05589<JP/US>
Efficacy
Antineoplastic, Antimetabolite
  Disease
Peripheral T-cell lymphoma [DS:H01892]
Comment
Pralatrexate has high affinity for reduced folate carrier 1 (RFC-1) [HSA:6573] [KO:K14609]
Treatment of malignancies
Target
DHFR [HSA:1719 200895] [KO:K00287]
  Pathway
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Other map
map01523  Antifolate resistance
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA05 Pralatrexate
      D05589  Pralatrexate (JAN/USAN/INN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4229  Others
     D05589  Pralatrexate (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D05589  Pralatrexate (JAN/USAN/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D05589
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D05589
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D05589
Other DBs
CAS: 146464-95-1
PubChem: 47207252
ChEBI: 71223
ChEMBL: CHEMBL1201746
LigandBox: D05589
NIKKAJI: J557.257F
LinkDB
KCF data

ATOM        35
            1   C8y C    25.6200  -15.8200
            2   C8y C    25.6200  -14.4200
            3   N5x N    26.8800  -16.5200
            4   C8y C    24.4300  -16.5200
            5   N5x N    26.8800  -13.7200
            6   N5x N    24.4300  -13.7200
            7   C8y C    28.1400  -15.8200
            8   N5x N    23.2400  -15.8200
            9   N1a N    24.4300  -17.9200
            10  C8x C    28.1400  -14.4200
            11  C8y C    23.2400  -14.4200
            12  C1b C    29.3300  -16.5200
            13  N1a N    21.9800  -13.7200
            14  C1c C    30.5200  -15.8200
            15  C8y C    31.7100  -16.5200
            16  C1b C    30.5200  -14.4200
            17  C3b C    31.7100  -13.7200
            18  C3a C    32.9700  -13.0200
            19  C8x C    31.6986  -17.9200
            20  C8x C    32.9053  -18.6298
            21  C8y C    34.1934  -17.9397
            22  C8x C    34.1348  -16.5397
            23  C8x C    32.9281  -15.8299
            24  C5a C    35.3757  -18.6143
            25  N1b N    36.5628  -17.9207
            26  O5a O    35.3830  -20.0196
            27  C1c C    37.7612  -18.6045
            28  C1b C    38.9401  -17.9159
            29  C1b C    40.1426  -18.6022
            30  C6a C    41.3194  -17.9148
            31  C6a C    37.7688  -20.0195
            32  O6a O    39.0085  -20.7268
            33  O6a O    36.5833  -20.7125
            34  O6a O    42.5228  -18.6017
            35  O6a O    41.3124  -16.5201
BOND        37
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15    7  10 1
            16    8  11 1
            17   14  16 1
            18   16  17 1
            19   17  18 3
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   15  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   27  31 1 #Up
            34   31  32 1
            35   31  33 2
            36   30  34 1
            37   30  35 2

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